iterations/neb0_image08_iter13.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.84935573753 0.307878579638 0.0625440985531} Si1 1 0.0 1
14 {} {0.849975656566 0.38532881757 0.444346080255} Si2 2 0.0 1
14 {} {0.0992789488169 0.307593572009 0.19239414658} Si3 3 0.0 1
14 {} {0.0994874232905 0.383581959035 0.317598495967} Si4 4 0.0 1
14 {} {0.859943417545 0.542665598162 0.438156711696} Si5 5 0.0 1
14 {} {0.102878081372 0.537647361691 0.305515322872} Si6 6 0.0 1
14 {} {0.847111460266 0.459130027181 0.0665765285525} Si7 7 0.0 1
14 {} {0.845719056389 0.22995716124 0.442175052233} Si8 8 0.0 1
14 {} {0.0992942713562 0.458636732811 0.19201641743} Si9 9 0.0 1
14 {} {0.0954534628611 0.229176608525 0.313731916107} Si10 10 0.0 1
8 {} {0.33448423197 0.591607400956 0.52582404981} O1 11 0.0 1
14 {} {0.34275162281 0.659071171049 0.520249581727} Si11 12 0.0 1
8 {} {0.113121431152 0.589575448422 0.209068706039} O2 13 0.0 1
1 {} {0.0129662911118 0.594221144395 0.149268859682} H1 14 0.0 1
8 {} {0.334625271094 0.178038511695 0.540414718651} O3 15 0.0 1
1 {} {0.933561765041 0.175271587931 0.601075495584} H2 16 0.0 1
8 {} {0.0843560474083 0.17742484335 0.215949091753} O4 17 0.0 1
1 {} {0.183355146887 0.173897534342 0.155820177773} H3 18 0.0 1
14 {} {0.84994550727 0.308210278133 0.565072188486} Si12 19 0.0 1
14 {} {0.849321321891 0.384608097628 0.938988879088} Si13 20 0.0 1
14 {} {0.099588011716 0.309445628163 0.694565756271} Si14 21 0.0 1
14 {} {0.100564866266 0.388014666887 0.813041084726} Si15 22 0.0 1
14 {} {0.852026577026 0.537461652732 0.950319729513} Si16 23 0.0 1
14 {} {0.103059348412 0.541060649992 0.822772595662} Si17 24 0.0 1
14 {} {0.851229921558 0.464397623629 0.560381890037} Si18 25 0.0 1
14 {} {0.845709566921 0.229192053047 0.942499530919} Si19 26 0.0 1
14 {} {0.100913750731 0.466156440434 0.690420519946} Si20 27 0.0 1
14 {} {0.0958713547154 0.230366316252 0.814985988095} Si21 28 0.0 1
8 {} {0.363391181337 0.589503849095 0.0465506531503} O5 29 0.0 1
1 {} {0.263021041656 0.594046806513 0.106948685118} H4 30 0.0 1
8 {} {0.111071816008 0.603700396717 0.77745653748} O6 31 0.0 1
1 {} {0.0948811984969 0.627095965595 0.707539941611} H5 32 0.0 1
8 {} {0.334635655247 0.177704395178 0.0410576695618} O7 33 0.0 1
1 {} {0.933638976124 0.174086560552 0.101060782473} H6 34 0.0 1
8 {} {0.0848159106877 0.179792707878 0.713965983921} O8 35 0.0 1
1 {} {0.184320415987 0.175991687371 0.654171657199} H7 36 0.0 1
14 {} {0.349406542859 0.307909778331 0.062690628695} Si22 37 0.0 1
14 {} {0.350078777698 0.38468642545 0.443420313022} Si23 38 0.0 1
14 {} {0.599442920019 0.308116926452 0.192367658639} Si24 39 0.0 1
14 {} {0.600486804059 0.384175525705 0.317846255544} Si25 40 0.0 1
14 {} {0.350056467174 0.539677591029 0.434015501264} Si26 41 0.0 1
14 {} {0.606825076764 0.541845629211 0.312980672256} Si27 42 0.0 1
14 {} {0.35379114848 0.458905229109 0.0687500528444} Si28 43 0.0 1
14 {} {0.345335226088 0.22959094031 0.442032762934} Si29 44 0.0 1
14 {} {0.601820257 0.461339571701 0.199651672382} Si30 45 0.0 1
14 {} {0.59561111127 0.229640075442 0.313975146328} Si31 46 0.0 1
8 {} {0.869076699285 0.591821637539 0.537848363101} O9 47 0.0 1
1 {} {0.952091584362 0.621515776206 0.533203224488} H8 48 0.0 1
8 {} {0.616831353155 0.591175276584 0.209313497881} O10 49 0.0 1
1 {} {0.514884895876 0.595344289985 0.150422202594} H9 50 0.0 1
8 {} {0.834386976937 0.178529218499 0.540869904264} O11 51 0.0 1
1 {} {0.433623114791 0.174712445145 0.600709745849} H10 52 0.0 1
8 {} {0.584803567108 0.177979078995 0.21590006389} O12 53 0.0 1
1 {} {0.683782637218 0.174370956709 0.155767490915} H11 54 0.0 1
14 {} {0.348883813363 0.307799669824 0.564876693737} Si32 55 0.0 1
14 {} {0.351263759289 0.384743861981 0.939595850142} Si33 56 0.0 1
14 {} {0.599320237751 0.308627928837 0.693395432396} Si34 57 0.0 1
14 {} {0.600179352374 0.386745805657 0.812059826667} Si35 58 0.0 1
14 {} {0.353357714583 0.537078717703 0.952797837982} Si36 59 0.0 1
14 {} {0.600744181317 0.541173115504 0.820042232411} Si37 60 0.0 1
14 {} {0.351399880906 0.463134894441 0.56109139153} Si38 61 0.0 1
14 {} {0.345870231396 0.229220596969 0.942659488801} Si39 62 0.0 1
14 {} {0.60133211893 0.4649106992 0.690731514033} Si40 63 0.0 1
14 {} {0.595682421936 0.229949289001 0.814722129419} Si41 64 0.0 1
8 {} {0.86210892461 0.590115296857 0.0435153942759} O13 65 0.0 1
1 {} {0.763199844805 0.594166158127 0.105466493118} H12 66 0.0 1
8 {} {0.594696571807 0.596453630512 0.742624451855} O14 67 0.0 1
14 {} {0.597775108561 0.661288181219 0.743959047317} Si42 68 0.0 1
8 {} {0.83466180326 0.177685984709 0.0409112552486} O15 69 0.0 1
1 {} {0.433663501426 0.174209228142 0.101183707974} H13 70 0.0 1
8 {} {0.584533070672 0.179132973946 0.714364923008} O16 71 0.0 1
1 {} {0.68387521461 0.175638031204 0.654327409259} H14 72 0.0 1
7 {} {0.450393965828 0.687833276603 0.64430373957} N 73 0.0 1
1 {} {0.442794111896 0.751047677391 0.647055809483} H16 74 0.0 1
9 {} {0.793694621985 0.679889816332 0.721004033639} F4 75 0.0 1
9 {} {0.278437835467 0.681318389805 0.387474299825} F5 76 0.0 1
9 {} {0.542187114216 0.680536156701 0.878375876538} F3 77 0.0 1
9 {} {0.138497591499 0.664082563889 0.581744434297} F1 78 0.0 1
9 {} {0.43548531329 0.788604166201 0.661836334477} F2 79 0.0 1
9 {} {0.563943466923 0.676171986977 0.467841060416} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
70 63 0 0
79 11 0 0
45 38 0 0
21 19 0 0
78 73 0 0
3 1 0 0
27 20 0 0
56 54 0 0
37 3 0 0
60 26 0 1
62 24 0 1
17 16 0 0
54 43 0 0
45 43 0 0
27 25 0 0
26 21 0 0
40 10 0 0
44 6 0 1
77 11 0 0
61 36 0 0
38 0 0 0
2 0 0 0
57 19 0 0
13 12 0 0
25 0 0 0
47 46 0 0
75 11 0 0
62 60 0 1
24 1 0 0
18 7 0 0
54 37 0 0
29 28 0 0
57 56 0 0
56 18 0 0
58 28 0 0
42 8 0 0
39 38 0 0
67 66 0 0
66 59 0 0
3 2 0 0
57 55 0 0
19 0 0 0
61 27 0 0
63 25 0 0
49 48 0 0
54 20 0 0
68 33 0 0
44 39 0 0
62 57 0 0
68 25 0 0
8 6 0 0
53 52 0 0
52 45 0 0
45 7 0 0
72 11 0 0
50 7 0 0
72 67 0 0
35 34 0 0
48 41 0 0
11 10 0 0
8 5 0 0
39 1 0 0
61 32 0 0
51 14 0 0
50 15 0 0
21 20 0 0
63 61 0 0
55 42 0 0
38 36 0 0
31 30 0 0
26 24 0 1
65 64 0 0
43 9 0 0
76 67 0 0
18 1 0 0
8 3 0 0
9 7 0 0
55 21 0 0
19 6 0 0
44 42 0 1
36 2 0 0
63 56 0 0
71 70 0 0
16 9 0 0
9 2 0 0
69 32 0 0
39 37 0 0
64 22 0 0
34 27 0 0
20 18 0 0
55 36 0 0
43 14 0 0
46 4 0 0
30 23 0 0
60 37 0 0
12 5 0 0
74 67 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 70 63 {0 0 0} 0
1 11 79 {0 0 0} 0
2 45 38 {0 0 0} 0
3 19 21 {1 0 0} 0
4 73 78 {0 0 0} 0
5 3 1 {-1 0 0} 0
6 20 27 {0 0 0} 0
7 56 54 {0 0 0} 0
8 3 37 {0 0 0} 0
9 26 60 {0 0 0} 0
10 62 24 {0 0 0} 0
11 17 16 {0 0 0} 0
12 54 43 {0 0 0} 0
13 43 45 {0 0 0} 0
14 25 27 {1 0 0} 0
15 26 21 {0 0 0} 0
16 40 10 {0 0 0} 0
17 44 6 {0 0 0} 0
18 11 77 {0 0 0} 0
19 61 36 {0 0 1} 0
20 0 38 {0 0 0} 0
21 0 2 {1 0 0} 0
22 57 19 {0 0 0} 0
23 13 12 {0 0 0} 0
24 25 0 {0 0 1} 0
25 47 46 {0 0 0} 0
26 75 11 {0 0 0} 0
27 62 60 {0 0 0} 0
28 1 24 {0 0 0} 0
29 7 18 {0 0 0} 0
30 37 54 {0 0 0} 0
31 28 29 {0 0 0} 0
32 57 56 {0 0 0} 0
33 18 56 {0 0 0} 0
34 28 58 {0 0 -1} 0
35 8 42 {0 0 0} 0
36 38 39 {0 0 0} 0
37 67 66 {0 0 0} 0
38 59 66 {0 0 0} 0
39 3 2 {0 0 0} 0
40 57 55 {0 0 0} 0
41 0 19 {0 0 -1} 0
42 27 61 {0 0 0} 0
43 63 25 {0 0 0} 0
44 48 49 {0 0 0} 0
45 54 20 {0 0 0} 0
46 33 68 {0 0 0} 0
47 39 44 {0 0 0} 0
48 62 57 {0 0 0} 0
49 25 68 {0 0 1} 0
50 6 8 {1 0 0} 0
51 53 52 {0 0 0} 0
52 45 52 {0 0 0} 0
53 45 7 {0 0 0} 0
54 72 11 {0 0 0} 0
55 50 7 {0 0 0} 0
56 72 67 {0 0 0} 0
57 34 35 {0 0 0} 0
58 41 48 {0 0 0} 0
59 10 11 {0 0 0} 0
60 8 5 {0 0 0} 0
61 1 39 {0 0 0} 0
62 61 32 {0 0 1} 0
63 14 51 {0 0 0} 0
64 50 15 {0 0 0} 0
65 20 21 {0 0 0} 0
66 63 61 {0 0 0} 0
67 55 42 {0 0 1} 0
68 38 36 {0 0 0} 0
69 30 31 {0 0 0} 0
70 26 24 {-1 0 0} 0
71 64 65 {0 0 0} 0
72 9 43 {0 0 0} 0
73 76 67 {0 0 0} 0
74 1 18 {0 0 0} 0
75 8 3 {0 0 0} 0
76 7 9 {1 0 0} 0
77 55 21 {0 0 0} 0
78 19 6 {0 0 1} 0
79 44 42 {0 0 0} 0
80 36 2 {0 0 0} 0
81 56 63 {0 0 0} 0
82 70 71 {0 0 0} 0
83 16 9 {0 0 0} 0
84 2 9 {0 0 0} 0
85 69 32 {0 0 0} 0
86 39 37 {0 0 0} 0
87 22 64 {0 0 1} 0
88 27 34 {0 0 0} 0
89 20 18 {-1 0 0} 0
90 55 36 {0 0 1} 0
91 43 14 {0 0 0} 0
92 46 4 {0 0 0} 0
93 23 30 {0 0 0} 0
94 60 37 {0 0 0} 0
95 12 5 {0 0 0} 0
96 67 74 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end